Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study

This theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is predicted when doped with the Cr3+ ion. It was found that the magnetic Cr3+ io...

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Autores: Hmok, HLinh, Betancourt, I., Martínez-Aguilar, E., Ribas Ariño, Jordi, Raymond Herrera, Oscar
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/186018
Acceso en línea:https://hdl.handle.net/2445/186018
Access Level:acceso abierto
Palabra clave:Estructura electrònica
Magnetisme
Teoria del funcional de densitat
Electronic structure
Magnetism
Density functionals
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spelling Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles studyHmok, HLinhBetancourt, I.Martínez-Aguilar, E.Ribas Ariño, JordiRaymond Herrera, OscarEstructura electrònicaMagnetismeTeoria del funcional de densitatElectronic structureMagnetismDensity functionalsThis theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is predicted when doped with the Cr3+ ion. It was found that the magnetic Cr3+ ion preferentially replaces Fe3+ ion at 2a, 4f1, and 12k sites. The calculation demonstrates that if Cr ion occupies the 4f1 site, a total magnetization of 52.920 emu/g is obtained. On the other hand, SrFe11.5Cr0.5O19 behaves as a semiconductor when Cr occupies the 2a and 12k sites while behaves like half-metal when Cr occupies the 4f1 site. The higher magnetization, identified for the SrFe11.5Cr0.5O19 compound, provides unique qualities in the applications of permanent magnets and/or related devices like spintronics and magnetic semiconductors.Springer Verlag2022202220212022info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion11 p.application/pdfhttps://hdl.handle.net/2445/186018Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésVersió postprint del document publicat a: https://doi.org/10.1007/s00214-021-02835-9Theoretical Chemistry Accounts, 2021, vol. 140, p. 1-11https://doi.org/10.1007/s00214-021-02835-9(c) Springer Verlag, 2021info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1860182026-05-29T05:05:01Z
dc.title.none.fl_str_mv Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
title Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
spellingShingle Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
Hmok, HLinh
Estructura electrònica
Magnetisme
Teoria del funcional de densitat
Electronic structure
Magnetism
Density functionals
title_short Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
title_full Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
title_fullStr Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
title_full_unstemmed Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
title_sort Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study
dc.creator.none.fl_str_mv Hmok, HLinh
Betancourt, I.
Martínez-Aguilar, E.
Ribas Ariño, Jordi
Raymond Herrera, Oscar
author Hmok, HLinh
author_facet Hmok, HLinh
Betancourt, I.
Martínez-Aguilar, E.
Ribas Ariño, Jordi
Raymond Herrera, Oscar
author_role author
author2 Betancourt, I.
Martínez-Aguilar, E.
Ribas Ariño, Jordi
Raymond Herrera, Oscar
author2_role author
author
author
author
dc.subject.none.fl_str_mv Estructura electrònica
Magnetisme
Teoria del funcional de densitat
Electronic structure
Magnetism
Density functionals
topic Estructura electrònica
Magnetisme
Teoria del funcional de densitat
Electronic structure
Magnetism
Density functionals
description This theoretical work presents the electronic and magnetic properties of Cr doped SrFe12O19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe12O19 is predicted when doped with the Cr3+ ion. It was found that the magnetic Cr3+ ion preferentially replaces Fe3+ ion at 2a, 4f1, and 12k sites. The calculation demonstrates that if Cr ion occupies the 4f1 site, a total magnetization of 52.920 emu/g is obtained. On the other hand, SrFe11.5Cr0.5O19 behaves as a semiconductor when Cr occupies the 2a and 12k sites while behaves like half-metal when Cr occupies the 4f1 site. The higher magnetization, identified for the SrFe11.5Cr0.5O19 compound, provides unique qualities in the applications of permanent magnets and/or related devices like spintronics and magnetic semiconductors.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/186018
url https://hdl.handle.net/2445/186018
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1007/s00214-021-02835-9
Theoretical Chemistry Accounts, 2021, vol. 140, p. 1-11
https://doi.org/10.1007/s00214-021-02835-9
dc.rights.none.fl_str_mv (c) Springer Verlag, 2021
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Springer Verlag, 2021
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 11 p.
application/pdf
dc.publisher.none.fl_str_mv Springer Verlag
publisher.none.fl_str_mv Springer Verlag
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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